[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
Simulation strategies for ReaxFF molecular dynamics in coal pyrolysis applications: A review
Research on pyrolysis mechanisms has attracted significant attention as they can efficiently
assist in coal resource utilization. Although experimental techniques have significant …
assist in coal resource utilization. Although experimental techniques have significant …
Molecular dynamics simulation and experimental characterization of anionic surfactant: Influence on wettability of low-rank coal
The influence of the anionic surfactant sodium fatty alcohol polyoxyethylene ether
carboxylate (AEC) on the wettability of coal surfaces was studied by combining molecular …
carboxylate (AEC) on the wettability of coal surfaces was studied by combining molecular …
ReaxFF simulations of the synergistic effect mechanisms during co-pyrolysis of coal and polyethylene/polystyrene
D Hong, P Li, T Si, X Guo - Energy, 2021 - Elsevier
In this paper, the co-pyrolysis behaviors of Zhundong coal with polyethylene (PE) and
polystyrene (PS) are investigated using reactive molecular dynamics (ReaxFF MD) …
polystyrene (PS) are investigated using reactive molecular dynamics (ReaxFF MD) …
Recent progress and perspective on thermal-kinetic, heat and mass transportation of coal spontaneous combustion hazard
X Lu, J Deng, Y **ao, X Zhai, C Wang, X Yi - Fuel, 2022 - Elsevier
The thermal dynamic hazard raised by coal spontaneous combustion (CSC) is greatly
challenging the worldwide coal industry. Understanding the mechanisms of CSC can …
challenging the worldwide coal industry. Understanding the mechanisms of CSC can …
Process in supercritical water gasification of coal: A review of fundamentals, mechanisms, catalysts and element transformation
Supercritical water gasification (SCWG) of coal is a new clean coal conversion technology.
Due to the unique properties of supercritical water, SCWG has many advantages compared …
Due to the unique properties of supercritical water, SCWG has many advantages compared …
Macroscopic behavior and kinetic mechanism of ammonium dihydrogen phosphate for suppressing polyethylene dust deflagration
X Yu, X Meng, J Chen, Y Zhu, Y Li, Z Qin, J Ding… - Chemical Engineering …, 2024 - Elsevier
In this paper, the inhibition effect of ammonium dihydrogen phosphate (NH 4 H 2 PO 4) on
the deflagration of polyethylene dust (C 100 H 202) is studied by combining experimental …
the deflagration of polyethylene dust (C 100 H 202) is studied by combining experimental …
[HTML][HTML] Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions
Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …
Experimental and simulation study on hydroxyl group promoting low-temperature oxidation of active groups in coal
X Zhang, B Lu, J Zhang, X Fu, H Deng, L Qiao, C Ding… - Fuel, 2023 - Elsevier
The influence of hydroxyl groups in coal on low-temperature oxidation of other active groups
was studied by analyzing the reactivity of six small molecule models under various …
was studied by analyzing the reactivity of six small molecule models under various …
A comprehensive understanding of the synergistic effect during co-pyrolysis of polyvinyl chloride (PVC) and coal
D Hong, P Gao, C Wang - Energy, 2022 - Elsevier
In this work, the co-pyrolysis behaviors of polyvinyl chloride (PVC) with coal were
investigated using the reactive molecular dynamics (ReaxFF MD) simulations. The weight …
investigated using the reactive molecular dynamics (ReaxFF MD) simulations. The weight …